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Title: Anomalous magneto-elastic and charge doping effects in thallium-doped BaFe 2As 2

Within the BaFe 2As 2 crystal lattice, we partially substitute thallium for barium and report the effects of interlayer coupling in Ba 1-xTl xFe 2As 2 crystals. We demonstrate the unusual effects of magneto-elastic coupling and charge doping in this iron-arsenide material, whereby Néel temperature rises with small x, and then falls with additional x. Specifically, we find that Néel and structural transitions in BaFe 2As 2 (T N = T s = 133 K) increase for x = 0.05 (T N = 138 K, T s = 140 K) from magnetization, heat capacity, resistivity, and neutron diffraction measurements. Evidence from single crystal X-ray diffraction and first principles calculations attributes the stronger magnetism in x = 0.05 to magneto-elastic coupling related to the shorter intraplanar Fe-Fe bond distance. With further thallium substitution, the transition temperatures decrease for x = 0.09 (T N = T s = 131 K), and this is due to charge doping. Lastly, we illustrate that small changes related to 3d transition-metal state can have profound effects on magnetism.
 [1] ;  [1] ;  [2] ;  [1] ;  [1] ;  [3] ;  [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Quantum Condensed Matter Division
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical Sciences Division
Publication Date:
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 6; Journal ID: ISSN 2045-2322
Nature Publishing Group
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). High Flux Isotope Reactor (HFIR)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE; magnetic properties and materials; superconducting properties and materials
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1267059